USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 THR OG1 : rot -49:sc= 0.106 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 227 N THR A 18 -11.472 5.000 -2.448 1.00 0.00 N ATOM 228 CA THR A 18 -11.715 5.059 -1.011 1.00 0.00 C ATOM 229 C THR A 18 -12.305 3.747 -0.506 1.00 0.00 C ATOM 230 O THR A 18 -12.464 2.793 -1.267 1.00 0.00 O ATOM 231 CB THR A 18 -12.657 6.218 -0.682 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.820 6.165 -1.488 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.024 7.578 -0.878 1.00 0.00 C ATOM 0 HA THR A 18 -10.761 5.222 -0.510 1.00 0.00 H new ATOM 0 HB THR A 18 -12.903 6.098 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 18 -13.563 6.045 -2.426 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.746 8.355 -0.627 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.152 7.670 -0.230 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.717 7.690 -1.918 1.00 0.00 H new ATOM 241 N GLU A 19 -12.627 3.706 0.783 1.00 0.00 N ATOM 242 CA GLU A 19 -13.200 2.509 1.392 1.00 0.00 C ATOM 243 C GLU A 19 -14.463 2.073 0.656 1.00 0.00 C ATOM 244 O GLU A 19 -14.621 0.901 0.314 1.00 0.00 O ATOM 245 CB GLU A 19 -13.518 2.764 2.867 1.00 0.00 C ATOM 246 CG GLU A 19 -13.465 1.511 3.726 1.00 0.00 C ATOM 247 CD GLU A 19 -13.404 1.822 5.209 1.00 0.00 C ATOM 248 OE1 GLU A 19 -12.891 2.903 5.567 1.00 0.00 O ATOM 249 OE2 GLU A 19 -13.868 0.986 6.010 1.00 0.00 O ATOM 0 H GLU A 19 -12.501 4.487 1.427 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.464 1.708 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.812 3.495 3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.511 3.206 2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.343 0.899 3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.593 0.920 3.446 1.00 0.00 H new ATOM 256 N GLU A 20 -15.360 3.024 0.415 1.00 0.00 N ATOM 257 CA GLU A 20 -16.608 2.737 -0.282 1.00 0.00 C ATOM 258 C GLU A 20 -16.339 2.261 -1.705 1.00 0.00 C ATOM 259 O GLU A 20 -16.852 1.227 -2.133 1.00 0.00 O ATOM 260 CB GLU A 20 -17.499 3.980 -0.307 1.00 0.00 C ATOM 261 CG GLU A 20 -18.415 4.098 0.900 1.00 0.00 C ATOM 262 CD GLU A 20 -19.587 5.027 0.655 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.303 4.827 -0.349 1.00 0.00 O ATOM 264 OE2 GLU A 20 -19.790 5.954 1.467 1.00 0.00 O ATOM 0 H GLU A 20 -15.246 3.999 0.692 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.122 1.941 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.868 4.867 -0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.106 3.964 -1.212 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.789 3.109 1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.841 4.461 1.753 1.00 0.00 H new ATOM 271 N GLU A 21 -15.529 3.022 -2.435 1.00 0.00 N ATOM 272 CA GLU A 21 -15.190 2.676 -3.810 1.00 0.00 C ATOM 273 C GLU A 21 -14.503 1.315 -3.875 1.00 0.00 C ATOM 274 O GLU A 21 -14.715 0.545 -4.810 1.00 0.00 O ATOM 275 CB GLU A 21 -14.282 3.748 -4.418 1.00 0.00 C ATOM 276 CG GLU A 21 -15.027 4.763 -5.270 1.00 0.00 C ATOM 277 CD GLU A 21 -14.105 5.808 -5.868 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.349 6.441 -5.103 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.141 5.993 -7.103 1.00 0.00 O ATOM 0 H GLU A 21 -15.096 3.881 -2.097 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.115 2.624 -4.384 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.763 4.271 -3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.520 3.264 -5.028 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.551 4.244 -6.072 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.785 5.257 -4.662 1.00 0.00 H new ATOM 286 N TRP A 22 -13.680 1.026 -2.870 1.00 0.00 N ATOM 287 CA TRP A 22 -12.959 -0.242 -2.806 1.00 0.00 C ATOM 288 C TRP A 22 -13.903 -1.426 -3.004 1.00 0.00 C ATOM 289 O TRP A 22 -13.492 -2.489 -3.470 1.00 0.00 O ATOM 290 CB TRP A 22 -12.239 -0.371 -1.462 1.00 0.00 C ATOM 291 CG TRP A 22 -11.284 -1.524 -1.408 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.448 -2.692 -0.722 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.014 -1.618 -2.063 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.358 -3.508 -0.911 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.464 -2.870 -1.731 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.289 -0.764 -2.899 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.224 -3.288 -2.206 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.059 -1.181 -3.371 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.537 -2.433 -3.023 1.00 0.00 C ATOM 0 H TRP A 22 -13.496 1.654 -2.088 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.225 -0.252 -3.612 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.695 0.552 -1.259 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.980 -0.485 -0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.309 -2.939 -0.118 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.235 -4.436 -0.507 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.683 0.204 -3.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.819 -4.253 -1.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.491 -0.530 -4.019 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.572 -2.729 -3.408 1.00 0.00 H new ATOM 310 N ASP A 23 -15.169 -1.236 -2.646 1.00 0.00 N ATOM 311 CA ASP A 23 -16.169 -2.287 -2.784 1.00 0.00 C ATOM 312 C ASP A 23 -16.752 -2.315 -4.196 1.00 0.00 C ATOM 313 O ASP A 23 -17.304 -3.326 -4.628 1.00 0.00 O ATOM 314 CB ASP A 23 -17.290 -2.089 -1.762 1.00 0.00 C ATOM 315 CG ASP A 23 -17.853 -3.403 -1.257 1.00 0.00 C ATOM 316 OD1 ASP A 23 -18.687 -4.003 -1.967 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.458 -3.832 -0.153 1.00 0.00 O ATOM 0 H ASP A 23 -15.526 -0.363 -2.258 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.678 -3.242 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.911 -1.512 -0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.091 -1.504 -2.214 1.00 0.00 H new ATOM 322 N LEU A 24 -16.631 -1.199 -4.908 1.00 0.00 N ATOM 323 CA LEU A 24 -17.152 -1.101 -6.268 1.00 0.00 C ATOM 324 C LEU A 24 -16.058 -1.356 -7.302 1.00 0.00 C ATOM 325 O LEU A 24 -16.190 -0.971 -8.463 1.00 0.00 O ATOM 326 CB LEU A 24 -17.772 0.279 -6.499 1.00 0.00 C ATOM 327 CG LEU A 24 -18.576 0.834 -5.322 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.495 2.352 -5.288 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.025 0.376 -5.407 1.00 0.00 C ATOM 0 H LEU A 24 -16.178 -0.351 -4.567 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.919 -1.867 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.975 0.983 -6.739 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.423 0.226 -7.371 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.146 0.449 -4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.073 2.728 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.455 2.659 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -18.899 2.759 -6.215 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.584 0.779 -4.563 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.466 0.733 -6.338 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.064 -0.713 -5.382 1.00 0.00 H new ATOM 341 N LEU A 25 -14.980 -2.008 -6.878 1.00 0.00 N ATOM 342 CA LEU A 25 -13.871 -2.310 -7.776 1.00 0.00 C ATOM 343 C LEU A 25 -13.863 -3.786 -8.157 1.00 0.00 C ATOM 344 O LEU A 25 -14.733 -4.551 -7.737 1.00 0.00 O ATOM 345 CB LEU A 25 -12.539 -1.933 -7.125 1.00 0.00 C ATOM 346 CG LEU A 25 -12.342 -0.439 -6.867 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.042 -0.193 -6.118 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.358 0.333 -8.178 1.00 0.00 C ATOM 0 H LEU A 25 -14.851 -2.337 -5.921 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.004 -1.720 -8.683 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.453 -2.464 -6.177 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.728 -2.286 -7.763 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.166 -0.084 -6.248 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.919 0.876 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.068 -0.716 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.205 -0.562 -6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.217 1.395 -7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.554 -0.025 -8.821 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.315 0.183 -8.677 1.00 0.00 H new ATOM 360 N ASP A 26 -12.877 -4.181 -8.955 1.00 0.00 N ATOM 361 CA ASP A 26 -12.755 -5.566 -9.394 1.00 0.00 C ATOM 362 C ASP A 26 -11.549 -6.239 -8.744 1.00 0.00 C ATOM 363 O ASP A 26 -10.877 -5.648 -7.899 1.00 0.00 O ATOM 364 CB ASP A 26 -12.630 -5.630 -10.917 1.00 0.00 C ATOM 365 CG ASP A 26 -13.968 -5.842 -11.598 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.648 -6.839 -11.272 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.336 -5.014 -12.457 1.00 0.00 O ATOM 0 H ASP A 26 -12.150 -3.561 -9.311 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.655 -6.099 -9.087 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.182 -4.705 -11.281 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.954 -6.440 -11.190 1.00 0.00 H new ATOM 372 N SER A 27 -11.282 -7.477 -9.146 1.00 0.00 N ATOM 373 CA SER A 27 -10.158 -8.231 -8.604 1.00 0.00 C ATOM 374 C SER A 27 -8.831 -7.654 -9.086 1.00 0.00 C ATOM 375 O SER A 27 -7.820 -7.723 -8.384 1.00 0.00 O ATOM 376 CB SER A 27 -10.262 -9.703 -9.007 1.00 0.00 C ATOM 377 OG SER A 27 -11.598 -10.165 -8.907 1.00 0.00 O ATOM 0 H SER A 27 -11.829 -7.979 -9.845 1.00 0.00 H new ATOM 0 HA SER A 27 -10.194 -8.155 -7.517 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.905 -9.830 -10.029 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.617 -10.305 -8.367 1.00 0.00 H new ATOM 0 HG SER A 27 -11.639 -11.108 -9.171 1.00 0.00 H new ATOM 383 N SER A 28 -8.839 -7.086 -10.287 1.00 0.00 N ATOM 384 CA SER A 28 -7.636 -6.497 -10.863 1.00 0.00 C ATOM 385 C SER A 28 -7.277 -5.190 -10.162 1.00 0.00 C ATOM 386 O SER A 28 -6.121 -4.962 -9.808 1.00 0.00 O ATOM 387 CB SER A 28 -7.830 -6.250 -12.360 1.00 0.00 C ATOM 388 OG SER A 28 -7.771 -7.463 -13.091 1.00 0.00 O ATOM 0 H SER A 28 -9.666 -7.021 -10.881 1.00 0.00 H new ATOM 0 HA SER A 28 -6.815 -7.200 -10.721 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.792 -5.766 -12.530 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.061 -5.567 -12.721 1.00 0.00 H new ATOM 0 HG SER A 28 -7.900 -7.277 -14.045 1.00 0.00 H new ATOM 394 N GLN A 29 -8.276 -4.336 -9.967 1.00 0.00 N ATOM 395 CA GLN A 29 -8.065 -3.050 -9.309 1.00 0.00 C ATOM 396 C GLN A 29 -7.682 -3.248 -7.846 1.00 0.00 C ATOM 397 O GLN A 29 -6.769 -2.597 -7.339 1.00 0.00 O ATOM 398 CB GLN A 29 -9.325 -2.186 -9.403 1.00 0.00 C ATOM 399 CG GLN A 29 -10.024 -2.263 -10.752 1.00 0.00 C ATOM 400 CD GLN A 29 -10.091 -0.920 -11.453 1.00 0.00 C ATOM 401 OE1 GLN A 29 -9.069 -0.366 -11.858 1.00 0.00 O ATOM 402 NE2 GLN A 29 -11.299 -0.389 -11.600 1.00 0.00 N ATOM 0 H GLN A 29 -9.239 -4.510 -10.255 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.247 -2.541 -9.819 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.023 -2.493 -8.625 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.059 -1.149 -9.201 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.499 -2.975 -11.389 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.035 -2.646 -10.612 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.119 -0.883 -11.249 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.407 0.513 -12.064 1.00 0.00 H new ATOM 411 N LYS A 30 -8.390 -4.150 -7.174 1.00 0.00 N ATOM 412 CA LYS A 30 -8.130 -4.435 -5.769 1.00 0.00 C ATOM 413 C LYS A 30 -6.697 -4.918 -5.565 1.00 0.00 C ATOM 414 O LYS A 30 -6.104 -4.707 -4.508 1.00 0.00 O ATOM 415 CB LYS A 30 -9.118 -5.485 -5.258 1.00 0.00 C ATOM 416 CG LYS A 30 -10.282 -4.894 -4.477 1.00 0.00 C ATOM 417 CD LYS A 30 -10.944 -5.935 -3.591 1.00 0.00 C ATOM 418 CE LYS A 30 -12.143 -5.359 -2.855 1.00 0.00 C ATOM 419 NZ LYS A 30 -12.433 -6.102 -1.597 1.00 0.00 N ATOM 0 H LYS A 30 -9.149 -4.696 -7.581 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.261 -3.513 -5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.508 -6.048 -6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.587 -6.193 -4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.927 -4.066 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.017 -4.485 -5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.261 -6.783 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.220 -6.313 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.957 -4.311 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.017 -5.391 -3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.257 -5.678 -1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.636 -7.097 -1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.608 -6.050 -0.965 1.00 0.00 H new ATOM 433 N ARG A 31 -6.146 -5.569 -6.586 1.00 0.00 N ATOM 434 CA ARG A 31 -4.782 -6.081 -6.517 1.00 0.00 C ATOM 435 C ARG A 31 -3.784 -5.042 -7.019 1.00 0.00 C ATOM 436 O ARG A 31 -2.642 -4.995 -6.564 1.00 0.00 O ATOM 437 CB ARG A 31 -4.654 -7.366 -7.338 1.00 0.00 C ATOM 438 CG ARG A 31 -3.294 -8.033 -7.218 1.00 0.00 C ATOM 439 CD ARG A 31 -3.102 -9.106 -8.278 1.00 0.00 C ATOM 440 NE ARG A 31 -1.842 -9.825 -8.106 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.494 -10.892 -8.822 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.306 -11.366 -9.759 1.00 0.00 N ATOM 443 NH2 ARG A 31 -0.329 -11.486 -8.602 1.00 0.00 N ATOM 0 H ARG A 31 -6.622 -5.754 -7.469 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.556 -6.301 -5.474 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.423 -8.069 -7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.846 -7.138 -8.386 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.510 -7.282 -7.313 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.192 -8.477 -6.228 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.931 -9.812 -8.234 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.126 -8.648 -9.267 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.191 -9.490 -7.396 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.203 -10.912 -9.934 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.033 -12.184 -10.304 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.300 -11.125 -7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.062 -12.304 -9.150 1.00 0.00 H new ATOM 457 N LEU A 32 -4.224 -4.212 -7.959 1.00 0.00 N ATOM 458 CA LEU A 32 -3.369 -3.174 -8.522 1.00 0.00 C ATOM 459 C LEU A 32 -3.048 -2.109 -7.480 1.00 0.00 C ATOM 460 O LEU A 32 -1.928 -1.602 -7.419 1.00 0.00 O ATOM 461 CB LEU A 32 -4.047 -2.534 -9.734 1.00 0.00 C ATOM 462 CG LEU A 32 -3.886 -3.306 -11.044 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.121 -3.139 -11.917 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.640 -2.843 -11.785 1.00 0.00 C ATOM 0 H LEU A 32 -5.167 -4.238 -8.347 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.434 -3.637 -8.838 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.111 -2.425 -9.522 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.645 -1.530 -9.869 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.773 -4.364 -10.809 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.989 -3.695 -12.845 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.995 -3.519 -11.388 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.266 -2.083 -12.145 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.541 -3.403 -12.715 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.724 -1.780 -12.009 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.762 -3.015 -11.163 1.00 0.00 H new ATOM 476 N TYR A 33 -4.037 -1.779 -6.659 1.00 0.00 N ATOM 477 CA TYR A 33 -3.862 -0.778 -5.615 1.00 0.00 C ATOM 478 C TYR A 33 -2.968 -1.311 -4.499 1.00 0.00 C ATOM 479 O TYR A 33 -2.306 -0.545 -3.799 1.00 0.00 O ATOM 480 CB TYR A 33 -5.218 -0.362 -5.043 1.00 0.00 C ATOM 481 CG TYR A 33 -5.144 0.825 -4.109 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.758 0.669 -2.784 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.460 2.104 -4.554 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.689 1.752 -1.928 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.392 3.191 -3.705 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.008 3.010 -2.393 1.00 0.00 C ATOM 487 OH TYR A 33 -4.939 4.091 -1.544 1.00 0.00 O ATOM 0 H TYR A 33 -4.970 -2.191 -6.696 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.382 0.094 -6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.892 -0.124 -5.866 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.652 -1.207 -4.509 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.508 -0.315 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.764 2.250 -5.580 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.387 1.613 -0.900 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.638 4.178 -4.067 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.194 4.904 -2.028 1.00 0.00 H new ATOM 497 N GLU A 34 -2.953 -2.631 -4.342 1.00 0.00 N ATOM 498 CA GLU A 34 -2.140 -3.270 -3.313 1.00 0.00 C ATOM 499 C GLU A 34 -0.730 -3.540 -3.828 1.00 0.00 C ATOM 500 O GLU A 34 0.228 -3.567 -3.056 1.00 0.00 O ATOM 501 CB GLU A 34 -2.791 -4.578 -2.861 1.00 0.00 C ATOM 502 CG GLU A 34 -3.686 -4.423 -1.641 1.00 0.00 C ATOM 503 CD GLU A 34 -3.643 -5.633 -0.729 1.00 0.00 C ATOM 504 OE1 GLU A 34 -2.531 -6.122 -0.442 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.723 -6.092 -0.302 1.00 0.00 O ATOM 0 H GLU A 34 -3.495 -3.279 -4.914 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.073 -2.593 -2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.379 -4.984 -3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.010 -5.305 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.380 -3.539 -1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.712 -4.255 -1.967 1.00 0.00 H new ATOM 512 N GLU A 35 -0.610 -3.739 -5.137 1.00 0.00 N ATOM 513 CA GLU A 35 0.683 -4.005 -5.756 1.00 0.00 C ATOM 514 C GLU A 35 1.659 -2.863 -5.494 1.00 0.00 C ATOM 515 O GLU A 35 2.865 -3.079 -5.375 1.00 0.00 O ATOM 516 CB GLU A 35 0.516 -4.213 -7.262 1.00 0.00 C ATOM 517 CG GLU A 35 -0.041 -5.578 -7.631 1.00 0.00 C ATOM 518 CD GLU A 35 1.039 -6.556 -8.048 1.00 0.00 C ATOM 519 OE1 GLU A 35 1.570 -7.264 -7.166 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.354 -6.614 -9.254 1.00 0.00 O ATOM 0 H GLU A 35 -1.394 -3.721 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 35 1.090 -4.914 -5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.146 -3.442 -7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.483 -4.081 -7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.586 -5.986 -6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.758 -5.466 -8.444 1.00 0.00 H new